tert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate

C30H34O3S — CID 154375895

IUPACtert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate
SMILESCC(C)(C)OC(=O)C[C@H](O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H34O3S/c1-29(2,3)33-28(32)23-27(31)21-13-14-22-34-30(24-15-7-4-8-16-24,25-17-9-5-10-18-25)26-19-11-6-12-20-26/h4-13,15-21,27,31H,14,22-23H2,1-3H3/t27-/m1/s1
InChIKeyHYIJCKOCPWNYAF-HHHXNRCGSA-N
MW474.67 g/mol
LogP6.75
Rot. Bonds10

About tert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate

tert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate (PubChem CID 154375895) has the molecular formula C30H34O3S and a molecular weight of 474.67 g/mol. Its IUPAC name is tert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate
PubChem CID154375895
Molecular FormulaC30H34O3S
Molecular Weight474.67 g/mol
Exact Mass474.22
IUPAC Nametert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate
SMILESCC(C)(C)OC(=O)C[C@H](O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H34O3S/c1-29(2,3)33-28(32)23-27(31)21-13-14-22-34-30(24-15-7-4-8-16-24,25-17-9-5-10-18-25)26-19-11-6-12-20-26/h4-13,15-21,27,31H,14,22-23H2,1-3H3/t27-/m1/s1
InChIKeyHYIJCKOCPWNYAF-HHHXNRCGSA-N
XLogP6.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4R)-4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 173062718
tert-butyl (E)-3-hydroxy-7-sulfanylhept-4-enoate
CID 126677609
tert-butyl (4R)-4-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-5-[[(2S)-1-[[1-[methoxycarbonyl(methyl)carbamoyl]cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 87240519
2-hydroxy-7-tritylsulfanylhept-4-enoic acid
CID 145298413
(3S,4R)-3-hydroxy-4-[4-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]butanoylamino]-5-methylhexanoic acid
CID 68849856
tert-butyl N-(3-tritylsulfanylpropanoyl)carbamate
CID 67752238
methyl 2-[[1-[[(2S)-2-[[2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetate
CID 86653405
ditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate
CID 69211675
methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 91417271
(3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid
CID 91060545
2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 91570460
7-O-tert-butyl 1-O-ethyl (2R,5S)-5-amino-4-oxo-2-(tritylsulfanylmethyl)heptanedioate
CID 158821781

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate?
The IUPAC name of tert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate (CID 154375895) is tert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate.
What is the SMILES notation for tert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate?
The canonical SMILES for tert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate is CC(C)(C)OC(=O)C[C@H](O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate?
The InChIKey is HYIJCKOCPWNYAF-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H34O3S/c1-29(2,3)33-28(32)23-27(31)21-13-14-22-34-30(24-15-7-4-8-16-24,25-17-9-5-10-18-25)26-19-11-6-12-20-26/h4-13,15-21,27,31H,14,22-23H2,1-3H3/t27-/m1/s1.
What are the key properties of tert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate?
tert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate has a molecular weight of 474.67 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate is sourced from PubChem (CID 154375895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).